GENERAL INFO

Title: 000249998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -609.998617076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6841 1.7212 0.8192 3.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5561 -73.6534 -87.9524 -4.6479 -4.4223 3.7092

JOB |

Energies

Energy Value Units
SCF Done: -609.998623431 Eh
Zero-point correction 0.269111 Eh
Thermal correction to Energy 0.285799 Eh
Thermal correction to Enthalpy 0.286743 Eh
Thermal correction to Gibbs Free Energy 0.225561 Eh
Sum of electronic and zero-point Energies -609.729512 Eh
Sum of electronic and thermal Energies -609.712824 Eh
Sum of electronic and thermal Enthalpies -609.711880 Eh
Sum of electronic and thermal Free Energies -609.773063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2820 3.0210 0.2570 3.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7851 -65.2412 -89.1404 -6.3108 1.2008 1.1682

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